Pannarin
PubChem CID: 162780
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| Compound Synonyms | Pannarin, Pannarine, 55609-84-2, NSC646008, NSC-646008, CHEMBL285415, 2-Chloro-3-hydroxy-8-methoxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde, 8-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde, DTXSID50204157, CHEBI:144185, BDBM50056915, NCI60_015821, 11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 2-chloro-3-hydroxy-8-methoxy-1,6,9-trimethyl-11-oxo-, 8-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | 8-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C18H15ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVGKNESDSKGROR-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.793 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.26 |
| Compound Name | Pannarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.056 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.015043 |
| Inchi | InChI=1S/C18H15ClO6/c1-7-5-11(23-4)8(2)16-15(7)24-17-10(6-20)14(21)13(19)9(3)12(17)18(22)25-16/h5-6,21H,1-4H3 |
| Smiles | CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anaphalis Contorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all